element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 15:05:32 -214.775167 0.565502 BFGS: 1 15:05:32 -214.788549 0.569820 BFGS: 2 15:05:32 -214.827303 0.575121 BFGS: 3 15:05:32 -214.872410 0.573315 BFGS: 4 15:05:32 -214.918509 0.691271 BFGS: 5 15:05:32 -214.966343 0.752933 BFGS: 6 15:05:32 -215.015391 0.777794 BFGS: 7 15:05:32 -215.064925 0.779148 BFGS: 8 15:05:32 -215.114308 0.765920 BFGS: 9 15:05:32 -215.163279 0.744111 BFGS: 10 15:05:32 -215.211702 0.718438 BFGS: 11 15:05:32 -215.259454 0.691883 BFGS: 12 15:05:32 -215.306753 0.666415 BFGS: 13 15:05:32 -215.353675 0.642478 BFGS: 14 15:05:32 -215.400390 0.621143 BFGS: 15 15:05:33 -215.446979 0.602197 BFGS: 16 15:05:33 -215.493525 0.584800 BFGS: 17 15:05:33 -215.540345 0.569189 BFGS: 18 15:05:33 -215.587229 0.557821 BFGS: 19 15:05:33 -215.634214 0.548424 BFGS: 20 15:05:33 -215.681322 0.539865 BFGS: 21 15:05:33 -215.728550 0.531139 BFGS: 22 15:05:33 -215.775629 0.521742 BFGS: 23 15:05:33 -215.822454 0.511172 BFGS: 24 15:05:33 -215.868842 0.498883 BFGS: 25 15:05:33 -215.914772 0.483830 BFGS: 26 15:05:33 -215.960106 0.493260 BFGS: 27 15:05:33 -216.004638 0.504968 BFGS: 28 15:05:33 -216.048362 0.515305 BFGS: 29 15:05:33 -216.091181 0.522136 BFGS: 30 15:05:33 -216.132927 0.526917 BFGS: 31 15:05:33 -216.173353 0.530214 BFGS: 32 15:05:33 -216.212372 0.531629 BFGS: 33 15:05:33 -216.249854 0.530643 BFGS: 34 15:05:33 -216.285650 0.526788 BFGS: 35 15:05:33 -216.319864 0.517160 BFGS: 36 15:05:33 -216.352139 0.503588 BFGS: 37 15:05:33 -216.382273 0.485226 BFGS: 38 15:05:33 -216.410604 0.458414 BFGS: 39 15:05:33 -216.437484 0.438995 BFGS: 40 15:05:33 -216.456293 0.415917 BFGS: 41 15:05:33 -216.480142 0.373432 BFGS: 42 15:05:33 -216.501554 0.322908 BFGS: 43 15:05:33 -216.519611 0.289438 BFGS: 44 15:05:33 -216.535949 0.307544 BFGS: 45 15:05:33 -216.550377 0.324453 BFGS: 46 15:05:33 -216.562392 0.341584 BFGS: 47 15:05:33 -216.571930 0.360117 BFGS: 48 15:05:33 -216.579658 0.378615 BFGS: 49 15:05:33 -216.587485 0.388087 BFGS: 50 15:05:33 -216.599795 0.387865 BFGS: 51 15:05:33 -216.611744 0.375317 BFGS: 52 15:05:33 -216.623727 0.353035 BFGS: 53 15:05:33 -216.635613 0.323374 BFGS: 54 15:05:33 -216.647230 0.290484 BFGS: 55 15:05:33 -216.658261 0.274470 BFGS: 56 15:05:33 -216.668487 0.262464 BFGS: 57 15:05:33 -216.677687 0.242068 BFGS: 58 15:05:33 -216.686025 0.210501 BFGS: 59 15:05:34 -216.693083 0.169413 BFGS: 60 15:05:34 -216.698601 0.121705 BFGS: 61 15:05:34 -216.702587 0.082160 BFGS: 62 15:05:34 -216.705246 0.099178 BFGS: 63 15:05:34 -216.709299 0.136539 BFGS: 64 15:05:34 -216.720316 0.249172 BFGS: 65 15:05:34 -216.734901 0.354599 BFGS: 66 15:05:34 -216.752496 0.446155 BFGS: 67 15:05:34 -216.773288 0.582987 BFGS: 68 15:05:34 -216.793703 0.705851 BFGS: 69 15:05:34 -216.815770 0.803837 BFGS: 70 15:05:34 -216.846106 0.848340 BFGS: 71 15:05:34 -216.872322 0.824569 BFGS: 72 15:05:34 -216.902888 0.747375 BFGS: 73 15:05:34 -216.937143 0.627742 BFGS: 74 15:05:34 -216.972956 0.465784 BFGS: 75 15:05:34 -217.004047 0.371760 BFGS: 76 15:05:34 -217.025694 0.375152 BFGS: 77 15:05:34 -217.038402 0.369664 BFGS: 78 15:05:34 -217.048554 0.372083 BFGS: 79 15:05:34 -217.068799 0.357971 BFGS: 80 15:05:34 -217.087614 0.399835 BFGS: 81 15:05:34 -217.108499 0.416424 BFGS: 82 15:05:34 -217.128800 0.406405 BFGS: 83 15:05:34 -217.148102 0.390483 BFGS: 84 15:05:34 -217.166401 0.367544 BFGS: 85 15:05:34 -217.183912 0.343403 BFGS: 86 15:05:34 -217.201804 0.309284 BFGS: 87 15:05:34 -217.219235 0.272067 BFGS: 88 15:05:34 -217.235686 0.230280 BFGS: 89 15:05:34 -217.250966 0.190204 BFGS: 90 15:05:34 -217.264722 0.170146 BFGS: 91 15:05:34 -217.276757 0.143370 BFGS: 92 15:05:34 -217.286966 0.135997 BFGS: 93 15:05:34 -217.295418 0.131177 BFGS: 94 15:05:34 -217.301916 0.126646 BFGS: 95 15:05:34 -217.306599 0.111972 BFGS: 96 15:05:34 -217.309537 0.101337 BFGS: 97 15:05:34 -217.311234 0.071640 BFGS: 98 15:05:34 -217.312707 0.059067 BFGS: 99 15:05:34 -217.314611 0.026590 BFGS: 100 15:05:34 -217.314936 0.022248 BFGS: 101 15:05:34 -217.315043 0.013151 BFGS: 102 15:05:34 -217.315106 0.005958 BFGS: 103 15:05:35 -217.315128 0.002360 BFGS: 104 15:05:35 -217.315132 0.001397 BFGS: 105 15:05:35 -217.315132 0.000749 BFGS: 106 15:05:35 -217.315133 0.000245 BFGS: 107 15:05:35 -217.315133 0.000090 BFGS: 108 15:05:35 -217.315133 0.000036 BFGS: 109 15:05:35 -217.315133 0.000016 BFGS: 110 15:05:35 -217.315133 0.000006 BFGS: 111 15:05:35 -217.315133 0.000002 BFGS: 112 15:05:35 -217.315133 0.000001 BFGS: 113 15:05:35 -217.315133 0.000000 BFGS: 114 15:05:35 -217.315133 0.000000 BFGS: 115 15:05:35 -217.315133 0.000000 BFGS: 116 15:05:35 -217.315133 0.000000 BFGS: 117 15:05:35 -217.315133 0.000000 Minimization converged after 117 steps. Maximum force component: 5.887471139082168e-09 eV/Angstrom Maximum stress component: 1.0003610621512984e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.03728742e-01 1.96447514e-34 0.00000000e+00] [4.96271258e-01 0.00000000e+00 5.00000000e-01] [3.72874238e-03 5.00000000e-01 0.00000000e+00] [9.96271258e-01 5.00000000e-01 5.00000000e-01] [8.49443783e-17 6.93376344e-01 2.50000000e-01] [8.49443783e-17 3.06623656e-01 7.50000000e-01] [5.00000000e-01 1.93376344e-01 2.50000000e-01] [5.00000000e-01 8.06623656e-01 7.50000000e-01] [5.86768959e-01 2.97942656e-01 5.40441829e-01] [4.13231041e-01 7.02057344e-01 4.04418292e-02] [4.13231041e-01 2.97942656e-01 9.59558171e-01] [5.86768959e-01 7.02057344e-01 4.59558171e-01] [8.67689588e-02 7.97942656e-01 5.40441829e-01] [9.13231041e-01 2.02057344e-01 4.04418292e-02] [9.13231041e-01 7.97942656e-01 9.59558171e-01] [8.67689588e-02 2.02057344e-01 4.59558171e-01] [4.13442138e-01 1.71357475e-01 4.36380479e-01] [5.86557862e-01 8.28642525e-01 9.36380479e-01] [5.86557862e-01 1.71357475e-01 6.36195213e-02] [4.13442138e-01 8.28642525e-01 5.63619521e-01] [9.13442138e-01 6.71357475e-01 4.36380479e-01] [8.65578617e-02 3.28642525e-01 9.36380479e-01] [8.65578617e-02 6.71357475e-01 6.36195213e-02] [9.13442138e-01 3.28642525e-01 5.63619521e-01]] cellpar = Cell([4.796424716479199, 8.534862033327231, 8.250955639743225]) forces = [[ 2.28752780e-09 0.00000000e+00 0.00000000e+00] [-2.28752780e-09 0.00000000e+00 0.00000000e+00] [ 2.28752780e-09 4.20801187e-31 0.00000000e+00] [-2.28752780e-09 0.00000000e+00 -2.03401760e-31] [ 0.00000000e+00 9.69654617e-10 0.00000000e+00] [ 0.00000000e+00 -9.69654617e-10 0.00000000e+00] [ 0.00000000e+00 9.69654617e-10 0.00000000e+00] [ 0.00000000e+00 -9.69654617e-10 0.00000000e+00] [-1.32066818e-09 -1.35559350e-09 -5.88747114e-09] [ 1.32066818e-09 1.35559350e-09 -5.88747114e-09] [ 1.32066818e-09 -1.35559350e-09 5.88747114e-09] [-1.32066818e-09 1.35559350e-09 5.88747114e-09] [-1.32066818e-09 -1.35559350e-09 -5.88747114e-09] [ 1.32066818e-09 1.35559350e-09 -5.88747114e-09] [ 1.32066818e-09 -1.35559350e-09 5.88747114e-09] [-1.32066818e-09 1.35559350e-09 5.88747114e-09] [ 4.10646368e-10 4.15476479e-09 3.30232495e-09] [-4.10646368e-10 -4.15476479e-09 3.30232495e-09] [-4.10646368e-10 4.15476479e-09 -3.30232495e-09] [ 4.10646368e-10 -4.15476479e-09 -3.30232495e-09] [ 4.10646368e-10 4.15476479e-09 3.30232495e-09] [-4.10646368e-10 -4.15476479e-09 3.30232495e-09] [-4.10646368e-10 4.15476479e-09 -3.30232495e-09] [ 4.10646368e-10 -4.15476479e-09 -3.30232495e-09]] stress = [7.97140728e-11 1.50711978e-11 1.00036106e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.054797190178386 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 15:05:37 -217.318749 1.308272 BFGS: 1 15:05:37 -217.538291 0.845265 BFGS: 2 15:05:37 -217.681599 0.544230 BFGS: 3 15:05:37 -217.705799 0.476293 BFGS: 4 15:05:37 -217.733493 0.412983 BFGS: 5 15:05:37 -217.764275 0.393600 BFGS: 6 15:05:38 -217.809535 0.548440 BFGS: 7 15:05:38 -217.857273 0.621253 BFGS: 8 15:05:38 -217.906203 0.643942 BFGS: 9 15:05:38 -217.954825 0.633492 BFGS: 10 15:05:38 -218.001971 0.601882 BFGS: 11 15:05:38 -218.046711 0.557246 BFGS: 12 15:05:38 -218.088599 0.505269 BFGS: 13 15:05:38 -218.126850 0.449416 BFGS: 14 15:05:38 -218.161491 0.393044 BFGS: 15 15:05:38 -218.192977 0.338761 BFGS: 16 15:05:38 -218.221600 0.360285 BFGS: 17 15:05:38 -218.248078 0.403837 BFGS: 18 15:05:38 -218.272908 0.442895 BFGS: 19 15:05:38 -218.296731 0.478196 BFGS: 20 15:05:38 -218.320243 0.508730 BFGS: 21 15:05:38 -218.343650 0.535186 BFGS: 22 15:05:38 -218.367355 0.555302 BFGS: 23 15:05:38 -218.391666 0.569036 BFGS: 24 15:05:38 -218.416533 0.579018 BFGS: 25 15:05:38 -218.442055 0.585548 BFGS: 26 15:05:38 -218.468094 0.590147 BFGS: 27 15:05:38 -218.494813 0.591391 BFGS: 28 15:05:38 -218.522214 0.589599 BFGS: 29 15:05:38 -218.550311 0.584325 BFGS: 30 15:05:38 -218.578404 0.576770 BFGS: 31 15:05:38 -218.606808 0.566642 BFGS: 32 15:05:38 -218.635514 0.553048 BFGS: 33 15:05:38 -218.664107 0.535755 BFGS: 34 15:05:38 -218.692218 0.532767 BFGS: 35 15:05:38 -218.719325 0.526488 BFGS: 36 15:05:38 -218.745403 0.517452 BFGS: 37 15:05:38 -218.769996 0.503571 BFGS: 38 15:05:38 -218.793126 0.484500 BFGS: 39 15:05:39 -218.814679 0.457737 BFGS: 40 15:05:39 -218.834934 0.424721 BFGS: 41 15:05:39 -218.853379 0.384306 BFGS: 42 15:05:39 -218.869636 0.335259 BFGS: 43 15:05:39 -218.883467 0.276289 BFGS: 44 15:05:39 -218.895462 0.203882 BFGS: 45 15:05:39 -218.908122 0.194788 BFGS: 46 15:05:39 -218.924085 0.225591 BFGS: 47 15:05:39 -218.945530 0.279590 BFGS: 48 15:05:39 -218.971566 0.315056 BFGS: 49 15:05:39 -218.999893 0.328739 BFGS: 50 15:05:39 -219.025204 0.325110 BFGS: 51 15:05:39 -219.044713 0.313980 BFGS: 52 15:05:39 -219.061036 0.299913 BFGS: 53 15:05:39 -219.075383 0.283793 BFGS: 54 15:05:39 -219.088382 0.265219 BFGS: 55 15:05:39 -219.100468 0.243699 BFGS: 56 15:05:39 -219.111503 0.220408 BFGS: 57 15:05:39 -219.121444 0.195046 BFGS: 58 15:05:39 -219.130482 0.166295 BFGS: 59 15:05:39 -219.138050 0.138721 BFGS: 60 15:05:39 -219.144235 0.111551 BFGS: 61 15:05:39 -219.149131 0.084320 BFGS: 62 15:05:39 -219.152778 0.085511 BFGS: 63 15:05:39 -219.155207 0.090039 BFGS: 64 15:05:39 -219.156511 0.095233 BFGS: 65 15:05:39 -219.157029 0.094436 BFGS: 66 15:05:39 -219.158215 0.086745 BFGS: 67 15:05:40 -219.160066 0.083575 BFGS: 68 15:05:40 -219.162469 0.079913 BFGS: 69 15:05:40 -219.164717 0.078615 BFGS: 70 15:05:40 -219.166759 0.078458 BFGS: 71 15:05:40 -219.168888 0.078835 BFGS: 72 15:05:40 -219.171202 0.074975 BFGS: 73 15:05:40 -219.173480 0.062200 BFGS: 74 15:05:40 -219.175424 0.044758 BFGS: 75 15:05:40 -219.176568 0.026960 BFGS: 76 15:05:40 -219.176945 0.015393 BFGS: 77 15:05:40 -219.177036 0.007459 BFGS: 78 15:05:40 -219.177061 0.003624 BFGS: 79 15:05:40 -219.177069 0.001883 BFGS: 80 15:05:40 -219.177071 0.001121 BFGS: 81 15:05:40 -219.177072 0.000800 BFGS: 82 15:05:40 -219.177072 0.000331 BFGS: 83 15:05:40 -219.177072 0.000091 BFGS: 84 15:05:40 -219.177072 0.000045 BFGS: 85 15:05:41 -219.177072 0.000016 BFGS: 86 15:05:41 -219.177072 0.000005 BFGS: 87 15:05:41 -219.177072 0.000003 BFGS: 88 15:05:41 -219.177072 0.000001 BFGS: 89 15:05:41 -219.177072 0.000000 BFGS: 90 15:05:41 -219.177072 0.000000 BFGS: 91 15:05:41 -219.177072 0.000000 Minimization converged after 91 steps. Maximum force component: 6.941251498929214e-09 eV/Angstrom Maximum stress component: 3.788682007658316e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.96240302e-01 5.38372682e-35 0.00000000e+00] [7.03759698e-01 0.00000000e+00 5.00000000e-01] [7.96240302e-01 5.00000000e-01 0.00000000e+00] [2.03759698e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.99375314e-01 2.50000000e-01] [5.67164545e-37 1.00624686e-01 7.50000000e-01] [5.00000000e-01 3.99375314e-01 2.50000000e-01] [5.00000000e-01 6.00624686e-01 7.50000000e-01] [6.86632833e-01 2.10988499e-01 9.18861184e-01] [3.13367167e-01 7.89011501e-01 4.18861184e-01] [3.13367167e-01 2.10988499e-01 5.81138816e-01] [6.86632833e-01 7.89011501e-01 8.11388157e-02] [1.86632833e-01 7.10988499e-01 9.18861184e-01] [8.13367167e-01 2.89011501e-01 4.18861184e-01] [8.13367167e-01 7.10988499e-01 5.81138816e-01] [1.86632833e-01 2.89011501e-01 8.11388157e-02] [7.96247718e-01 1.50968225e-01 6.48295595e-01] [2.03752282e-01 8.49031775e-01 1.48295595e-01] [2.03752282e-01 1.50968225e-01 8.51704405e-01] [7.96247718e-01 8.49031775e-01 3.51704405e-01] [2.96247718e-01 6.50968225e-01 6.48295595e-01] [7.03752282e-01 3.49031775e-01 1.48295595e-01] [7.03752282e-01 6.50968225e-01 8.51704405e-01] [2.96247718e-01 3.49031775e-01 3.51704405e-01]] cellpar = Cell([7.221580757590861, 8.431524082245328, 4.78785273180167]) forces = [[-1.70415170e-09 0.00000000e+00 0.00000000e+00] [ 1.70415170e-09 0.00000000e+00 0.00000000e+00] [-1.70415170e-09 0.00000000e+00 0.00000000e+00] [ 1.70415170e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 6.94125150e-09 0.00000000e+00] [ 0.00000000e+00 -6.94125150e-09 0.00000000e+00] [ 0.00000000e+00 6.94125150e-09 0.00000000e+00] [ 0.00000000e+00 -6.94125150e-09 0.00000000e+00] [-4.31731456e-09 2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 -2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 2.93059255e-09 8.96618378e-11] [-4.31731456e-09 -2.93059255e-09 8.96618378e-11] [-4.31731456e-09 2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 -2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 2.93059255e-09 8.96618378e-11] [-4.31731456e-09 -2.93059255e-09 8.96618378e-11] [-2.16911530e-09 -8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 -8.06876512e-10 1.21391730e-09] [-2.16911530e-09 8.06876512e-10 1.21391730e-09] [-2.16911530e-09 -8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 -8.06876512e-10 1.21391730e-09] [-2.16911530e-09 8.06876512e-10 1.21391730e-09]] stress = [-3.78868201e-10 3.47130689e-11 1.25273388e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.13237799038969 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 15:05:43 -215.907707 0.641876 BFGS: 1 15:05:44 -215.940761 0.616295 BFGS: 2 15:05:44 -215.973103 0.565674 BFGS: 3 15:05:44 -215.999195 0.487222 BFGS: 4 15:05:44 -216.036601 0.383451 BFGS: 5 15:05:44 -216.070930 0.453241 BFGS: 6 15:05:44 -216.106155 0.485866 BFGS: 7 15:05:44 -216.143081 0.500251 BFGS: 8 15:05:44 -216.181597 0.503706 BFGS: 9 15:05:44 -216.221206 0.499774 BFGS: 10 15:05:44 -216.261311 0.489568 BFGS: 11 15:05:44 -216.301544 0.474389 BFGS: 12 15:05:44 -216.341418 0.455839 BFGS: 13 15:05:44 -216.380458 0.434818 BFGS: 14 15:05:44 -216.418291 0.412089 BFGS: 15 15:05:44 -216.454896 0.387335 BFGS: 16 15:05:44 -216.489990 0.361530 BFGS: 17 15:05:44 -216.523348 0.335794 BFGS: 18 15:05:44 -216.554808 0.345648 BFGS: 19 15:05:44 -216.584419 0.353973 BFGS: 20 15:05:44 -216.612134 0.358315 BFGS: 21 15:05:44 -216.637880 0.359917 BFGS: 22 15:05:44 -216.661610 0.359934 BFGS: 23 15:05:44 -216.683644 0.354879 BFGS: 24 15:05:44 -216.704678 0.340552 BFGS: 25 15:05:44 -216.725355 0.313495 BFGS: 26 15:05:44 -216.746386 0.263059 BFGS: 27 15:05:44 -216.770793 0.223821 BFGS: 28 15:05:45 -216.792071 0.239908 BFGS: 29 15:05:45 -216.806665 0.275995 BFGS: 30 15:05:45 -216.817790 0.304154 BFGS: 31 15:05:45 -216.827668 0.324313 BFGS: 32 15:05:45 -216.839420 0.334813 BFGS: 33 15:05:45 -216.857209 0.335196 BFGS: 34 15:05:45 -216.883290 0.326972 BFGS: 35 15:05:45 -216.912176 0.311377 BFGS: 36 15:05:45 -216.939897 0.323556 BFGS: 37 15:05:45 -216.967278 0.333787 BFGS: 38 15:05:45 -216.994570 0.333917 BFGS: 39 15:05:45 -217.021548 0.324168 BFGS: 40 15:05:45 -217.047860 0.305627 BFGS: 41 15:05:45 -217.073066 0.307644 BFGS: 42 15:05:45 -217.096631 0.307334 BFGS: 43 15:05:45 -217.118068 0.307430 BFGS: 44 15:05:45 -217.136390 0.309040 BFGS: 45 15:05:45 -217.151272 0.308528 BFGS: 46 15:05:45 -217.162074 0.310100 BFGS: 47 15:05:45 -217.168814 0.305450 BFGS: 48 15:05:45 -217.177374 0.305156 BFGS: 49 15:05:46 -217.192435 0.279785 BFGS: 50 15:05:46 -217.208345 0.285796 BFGS: 51 15:05:46 -217.224601 0.252105 BFGS: 52 15:05:46 -217.238610 0.251998 BFGS: 53 15:05:46 -217.251376 0.221585 BFGS: 54 15:05:46 -217.262397 0.202692 BFGS: 55 15:05:46 -217.271740 0.175852 BFGS: 56 15:05:46 -217.279179 0.170180 BFGS: 57 15:05:46 -217.285001 0.152272 BFGS: 58 15:05:46 -217.289589 0.130620 BFGS: 59 15:05:46 -217.293093 0.145700 BFGS: 60 15:05:46 -217.296406 0.140256 BFGS: 61 15:05:46 -217.298838 0.118435 BFGS: 62 15:05:46 -217.300040 0.087575 BFGS: 63 15:05:46 -217.300899 0.069953 BFGS: 64 15:05:46 -217.302025 0.067666 BFGS: 65 15:05:46 -217.304195 0.081314 BFGS: 66 15:05:46 -217.307743 0.090175 BFGS: 67 15:05:46 -217.311846 0.075854 BFGS: 68 15:05:46 -217.314205 0.044462 BFGS: 69 15:05:46 -217.314947 0.022307 BFGS: 70 15:05:46 -217.315072 0.012990 BFGS: 71 15:05:46 -217.315117 0.004810 BFGS: 72 15:05:46 -217.315131 0.001375 BFGS: 73 15:05:46 -217.315132 0.000359 BFGS: 74 15:05:46 -217.315133 0.000162 BFGS: 75 15:05:46 -217.315133 0.000080 BFGS: 76 15:05:46 -217.315133 0.000047 BFGS: 77 15:05:46 -217.315133 0.000021 BFGS: 78 15:05:46 -217.315133 0.000004 BFGS: 79 15:05:46 -217.315133 0.000001 BFGS: 80 15:05:46 -217.315133 0.000000 BFGS: 81 15:05:46 -217.315133 0.000000 Minimization converged after 81 steps. Maximum force component: 4.688470408784063e-09 eV/Angstrom Maximum stress component: 2.6764706010832166e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.03728743e-01 2.69068820e-35 1.54074396e-33] [4.96271257e-01 0.00000000e+00 5.00000000e-01] [3.72874269e-03 5.00000000e-01 1.54074396e-33] [9.96271257e-01 5.00000000e-01 5.00000000e-01] [8.71041314e-36 6.93376344e-01 2.50000000e-01] [0.00000000e+00 3.06623656e-01 7.50000000e-01] [5.00000000e-01 1.93376344e-01 2.50000000e-01] [5.00000000e-01 8.06623656e-01 7.50000000e-01] [5.86768959e-01 2.97942655e-01 5.40441829e-01] [4.13231041e-01 7.02057345e-01 4.04418292e-02] [4.13231041e-01 2.97942655e-01 9.59558171e-01] [5.86768959e-01 7.02057345e-01 4.59558171e-01] [8.67689586e-02 7.97942655e-01 5.40441829e-01] [9.13231041e-01 2.02057345e-01 4.04418292e-02] [9.13231041e-01 7.97942655e-01 9.59558171e-01] [8.67689586e-02 2.02057345e-01 4.59558171e-01] [4.13442138e-01 1.71357475e-01 4.36380479e-01] [5.86557862e-01 8.28642525e-01 9.36380479e-01] [5.86557862e-01 1.71357475e-01 6.36195213e-02] [4.13442138e-01 8.28642525e-01 5.63619521e-01] [9.13442138e-01 6.71357475e-01 4.36380479e-01] [8.65578619e-02 3.28642525e-01 9.36380479e-01] [8.65578619e-02 6.71357475e-01 6.36195213e-02] [9.13442138e-01 3.28642525e-01 5.63619521e-01]] cellpar = Cell([4.796424716948272, 8.534862034891058, 8.250955637990131]) forces = [[ 8.11937798e-10 0.00000000e+00 8.13607042e-31] [-8.11937798e-10 4.20801187e-31 6.10205281e-31] [ 8.11937798e-10 0.00000000e+00 1.62721408e-30] [-8.11937798e-10 4.20801187e-31 1.42381232e-30] [ 0.00000000e+00 1.17987097e-09 0.00000000e+00] [ 0.00000000e+00 -1.17987097e-09 0.00000000e+00] [ 0.00000000e+00 1.17987097e-09 0.00000000e+00] [ 0.00000000e+00 -1.17987097e-09 0.00000000e+00] [ 3.04789900e-09 -5.15193975e-10 -6.97459352e-10] [-3.04789900e-09 5.15193975e-10 -6.97459352e-10] [-3.04789900e-09 -5.15193975e-10 6.97459352e-10] [ 3.04789900e-09 5.15193975e-10 6.97459352e-10] [ 3.04789900e-09 -5.15193975e-10 -6.97459352e-10] [-3.04789900e-09 5.15193975e-10 -6.97459352e-10] [-3.04789900e-09 -5.15193975e-10 6.97459352e-10] [ 3.04789900e-09 5.15193975e-10 6.97459352e-10] [-6.41617020e-10 2.30486811e-09 -4.68847041e-09] [ 6.41617020e-10 -2.30486811e-09 -4.68847041e-09] [ 6.41617020e-10 2.30486811e-09 4.68847041e-09] [-6.41617020e-10 -2.30486811e-09 4.68847041e-09] [-6.41617020e-10 2.30486811e-09 -4.68847041e-09] [ 6.41617020e-10 -2.30486811e-09 -4.68847041e-09] [ 6.41617020e-10 2.30486811e-09 4.68847041e-09] [-6.41617020e-10 -2.30486811e-09 4.68847041e-09]] stress = [2.67647060e-10 3.16800031e-11 1.79340164e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.054797190178418 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1